Geometry & MOs

Info

ID:	159260
PubChem CID:	57269354
Reduced:	ClNSO5H6C8 (1)
Stoich.:	ABCD5E6F8 (1)
Weight, g/mol:	494.187543
ΔH_f, kcal/mol:	-96.42
Dipole, Da:	4.64
IP(EA), eV:	-9.41(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(furan-2-ylmethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1[N+](=O)[O-])C(=O)CS(=O)O)Cl

DOS

IR

Vibrations